4-(cyclohexylmethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one

C17H19F3N2O2 — CID 135368857

IUPAC4-(cyclohexylmethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(Cc2ccccc2C(F)(F)F)n1CC1CCCCC1
InChIInChI=1S/C17H19F3N2O2/c18-17(19,20)14-9-5-4-8-13(14)10-15-21-24-16(23)22(15)11-12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10-11H2
InChIKeyYBYCDIXINDUOSS-UHFFFAOYSA-N
MW340.34 g/mol
LogP4.03
Rot. Bonds4

About 4-(cyclohexylmethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one

4-(cyclohexylmethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one (PubChem CID 135368857) has the molecular formula C17H19F3N2O2 and a molecular weight of 340.34 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one
PubChem CID135368857
Molecular FormulaC17H19F3N2O2
Molecular Weight340.34 g/mol
Exact Mass340.14
IUPAC Name4-(cyclohexylmethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(Cc2ccccc2C(F)(F)F)n1CC1CCCCC1
InChIInChI=1S/C17H19F3N2O2/c18-17(19,20)14-9-5-4-8-13(14)10-15-21-24-16(23)22(15)11-12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10-11H2
InChIKeyYBYCDIXINDUOSS-UHFFFAOYSA-N
XLogP4.03
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-(cyclohexylmethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one (CID 135368857) is 4-(cyclohexylmethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-(cyclohexylmethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-(cyclohexylmethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one is O=c1onc(Cc2ccccc2C(F)(F)F)n1CC1CCCCC1.
What is the InChIKey of 4-(cyclohexylmethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one?
The InChIKey is YBYCDIXINDUOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O2/c18-17(19,20)14-9-5-4-8-13(14)10-15-21-24-16(23)22(15)11-12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10-11H2.
What are the key properties of 4-(cyclohexylmethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one?
4-(cyclohexylmethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one has a molecular weight of 340.34 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135368857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).